WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H5S(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-477.427608769 Hartree
Dipole Moment	4.7247 Debye
Server	batch (390317)
CPU time	3.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	31.9262469	1.06494496603
b	5.3073041	0.17703260901
c	4.8221983	0.16085122128

Atom	Symbol	Charge
1	C	-0.390650
2	C	-0.290643
3	S	-0.754576
4	H	0.079141
5	H	0.079141
6	H	0.048761
7	H	0.114412
8	H	0.114412

Display Range		- / 59
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-88.56624 Hartree
2	-	2	-10.00377 Hartree
3	-	2	-10.00225 Hartree
4	-	2	-7.62495 Hartree
5	-	2	-5.59165 Hartree
6	-	2	-5.58281 Hartree
7	-	2	-5.58260 Hartree
8	-	2	-0.57238 Hartree
9	-	2	-0.44851 Hartree
10	-	2	-0.34638 Hartree
11	-	2	-0.25559 Hartree
12	-	2	-0.23312 Hartree
13	-	2	-0.17869 Hartree
14	-	2	-0.16308 Hartree
15	-	2	-0.08613 Hartree
16	-	2	0.04335 Hartree
17	-	2	0.04519 Hartree
18	-	0	0.26565 Hartree
19	-	0	0.29924 Hartree
20	-	0	0.32258 Hartree
21	-	0	0.32599 Hartree
22	-	0	0.35144 Hartree
23	-	0	0.35608 Hartree
24	-	0	0.40970 Hartree
25	-	0	0.57256 Hartree
26	-	0	0.62217 Hartree
27	-	0	0.64084 Hartree
28	-	0	0.64358 Hartree
29	-	0	0.70344 Hartree
30	-	0	0.73038 Hartree
31	-	0	0.81869 Hartree
32	-	0	0.81892 Hartree
33	-	0	0.82859 Hartree
34	-	0	0.87499 Hartree
35	-	0	1.04763 Hartree
36	-	0	1.05314 Hartree
37	-	0	1.05690 Hartree
38	-	0	1.08985 Hartree
39	-	0	1.10310 Hartree
40	-	0	1.11645 Hartree
41	-	0	1.13122 Hartree
42	-	0	1.19909 Hartree
43	-	0	1.22985 Hartree
44	-	0	1.23306 Hartree
45	-	0	1.34499 Hartree
46	-	0	1.66472 Hartree
47	-	0	1.74645 Hartree
48	-	0	1.75600 Hartree
49	-	0	2.10826 Hartree
50	-	0	2.15987 Hartree
51	-	0	2.21204 Hartree
52	-	0	2.39741 Hartree
53	-	0	2.47173 Hartree
54	-	0	2.48024 Hartree
55	-	0	2.50415 Hartree
56	-	0	2.77911 Hartree
57	-	0	4.19514 Hartree
58	-	0	4.34429 Hartree
59	-	0	4.55784 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.67088
2	C	-0.56602
3	S	-0.74062
4	H	0.18951
5	H	0.18951
6	H	0.17279
7	H	0.21286
8	H	0.21286

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994870	-10.003728193 Hartree
2	C1 Val(2s)	1.119246225	-0.013982848 Hartree
3	C1 Ryd(3s)	0.000676935	1.431457797 Hartree
4	C1 Ryd(4s)	0.000027842	4.369650441 Hartree
5	C1 Val(2p)	1.110664697	0.114567615 Hartree
6	C1 Ryd(3p)	0.000598852	0.716259443 Hartree
7	C1 Val(2p)	1.198977746	0.101617700 Hartree
8	C1 Ryd(3p)	0.002152160	0.825395131 Hartree
9	C1 Val(2p)	1.233272819	0.095994948 Hartree
10	C1 Ryd(3p)	0.000938814	0.788546503 Hartree
11	C1 Ryd(3d)	0.001088587	2.165024352 Hartree
12	C1 Ryd(3d)	0.000676872	2.063246049 Hartree
13	C1 Ryd(3d)	0.001044420	2.256126320 Hartree
14	C1 Ryd(3d)	0.000639105	2.282082138 Hartree
15	C1 Ryd(3d)	0.000884379	2.237953257 Hartree
16	C2 Cor(1s)	1.999994674	-10.002213794 Hartree
17	C2 Val(2s)	1.111918316	-0.021913894 Hartree
18	C2 Ryd(3s)	0.000744882	1.436703657 Hartree
19	C2 Ryd(4s)	0.000026493	4.426412083 Hartree
20	C2 Val(2p)	1.050378393	0.129898875 Hartree
21	C2 Ryd(3p)	0.004422499	0.810659324 Hartree
22	C2 Val(2p)	1.170794597	0.093814896 Hartree
23	C2 Ryd(3p)	0.001777348	0.872200168 Hartree
24	C2 Val(2p)	1.217506336	0.115292682 Hartree
25	C2 Ryd(3p)	0.002560470	0.894824000 Hartree
26	C2 Ryd(3d)	0.001006202	2.121790071 Hartree
27	C2 Ryd(3d)	0.000441532	2.058282914 Hartree
28	C2 Ryd(3d)	0.002098602	2.311708377 Hartree
29	C2 Ryd(3d)	0.001434059	2.279744262 Hartree
30	C2 Ryd(3d)	0.000919746	2.204786487 Hartree
31	S3 Cor(1s)	1.999999980	-87.873929180 Hartree
32	S3 Cor(2s)	1.999994576	-8.316959868 Hartree
33	S3 Val(3s)	1.833333366	-0.277018108 Hartree
34	S3 Ryd(4s)	0.006077563	0.654577986 Hartree
35	S3 Ryd(5s)	0.000000847	4.219179131 Hartree
36	S3 Cor(2p)	1.999993828	-5.584770448 Hartree
37	S3 Val(3p)	1.724139963	0.063656493 Hartree
38	S3 Ryd(4p)	0.003151711	0.673488672 Hartree
39	S3 Cor(2p)	1.999991955	-5.589639686 Hartree
40	S3 Val(3p)	1.201623030	0.099876521 Hartree
41	S3 Ryd(4p)	0.006632188	0.629616897 Hartree
42	S3 Cor(2p)	1.999997919	-5.582546022 Hartree
43	S3 Val(3p)	1.956289631	0.048360627 Hartree
44	S3 Ryd(4p)	0.001954533	0.649293076 Hartree
45	S3 Ryd(3d)	0.003293044	1.293380944 Hartree
46	S3 Ryd(3d)	0.000195070	1.129081013 Hartree
47	S3 Ryd(3d)	0.000743607	1.174487883 Hartree
48	S3 Ryd(3d)	0.001803617	1.219860479 Hartree
49	S3 Ryd(3d)	0.001403875	1.179367973 Hartree
50	H4 Val(1s)	0.806610395	0.269645118 Hartree
51	H4 Ryd(2s)	0.003877226	0.841619684 Hartree
52	H5 Val(1s)	0.806610395	0.269645118 Hartree
53	H5 Ryd(2s)	0.003877226	0.841619684 Hartree
54	H6 Val(1s)	0.823789994	0.223638574 Hartree
55	H6 Ryd(2s)	0.003416226	0.818725862 Hartree
56	H7 Val(1s)	0.784249373	0.263288215 Hartree
57	H7 Ryd(2s)	0.002895507	0.827372572 Hartree
58	H8 Val(1s)	0.784249373	0.263288215 Hartree
59	H8 Ryd(2s)	0.002895507	0.827372572 Hartree

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994870	-10.003728193 Hartree
2	CR(1)C2 s(100.00%)	1.999994674	-10.002213794 Hartree
3	CR(1)S3 s(100.00%)	1.999999980	-87.873929180 Hartree
4	CR(2)S3 s(100.00%)	1.999994576	-8.316959868 Hartree
5	CR(3)S3 s(0.00%)p1.00(100.00%)	1.999993828	-5.584770448 Hartree
6	CR(4)S3 s(0.00%)p1.00(100.00%)	1.999991955	-5.589639686 Hartree
7	CR(5)S3 s(0.00%)p1.00(100.00%)	1.999997919	-5.582546022 Hartree
8	LP(1)S3 s(86.09%)p0.16(13.90%)d0.00(0.01%)	1.994829786	-0.267476578 Hartree
9	LP(2)S3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.957530475	0.048117782 Hartree
10	LP(3)S3 s(0.01%)p99.99(99.97%)d1.46(0.02%)	1.942657202	0.048794637 Hartree
11	BD(1)C1(C2) 1s(30.04%)p2.33(69.92%)d0.00(0.04%)	1.039969790	0.111252569 Hartree
12	BD(1)C2(C1) 2s(27.71%)p2.61(72.24%)d0.00(0.06%)	0.981066745	0.130002782 Hartree
13	BD(1)C1(H6) 1s(22.95%)p3.35(76.95%)d0.00(0.10%)	1.185819599	0.066063569 Hartree
14	BD(1)H6(C1) 6s(100.00%)	0.823766568	0.226647635 Hartree
15	BD(1)C1(H7) 1s(23.51%)p3.25(76.40%)d0.00(0.09%)	1.220171041	0.068678014 Hartree
16	BD(1)H7(C1) 7s(100.00%)	0.784238141	0.265501148 Hartree
17	BD(1)C1(H8) 1s(23.51%)p3.25(76.40%)d0.00(0.09%)	1.220171041	0.068678014 Hartree
18	BD(1)H8(C1) 8s(100.00%)	0.784238141	0.265501148 Hartree
19	BD(1)C2(S3) 2s(25.69%)p2.89(74.21%)d0.00(0.10%)	1.152498837	0.032355986 Hartree
20	BD(1)S3(C2) 3s(14.46%)p5.87(84.90%)d0.04(0.64%)	0.842328922	0.134082543 Hartree
21	BD(1)C2(H4) 2s(23.32%)p3.28(76.59%)d0.00(0.10%)	1.210963878	0.086487050 Hartree
22	BD(1)H4(C2) 4s(100.00%)	0.806564982	0.274002861 Hartree
23	BD(1)C2(H5) 2s(23.32%)p3.28(76.59%)d0.00(0.10%)	1.210963878	0.086487050 Hartree
24	BD(1)H5(C2) 5s(100.00%)	0.806564982	0.274002861 Hartree
25	RY(1)C1 s(1.59%)p57.44(91.22%)d4.53(7.19%)	0.002560188	0.966356840 Hartree
26	RY(2)C1 s(0.00%)p1.00(81.67%)d0.22(18.33%)	0.001025414	1.075349105 Hartree
27	RY(3)C1 s(57.67%)p0.41(23.90%)d0.32(18.43%)	0.000791008	1.452920095 Hartree
28	RY(4)C1 s(0.00%)p1.00(16.80%)d4.95(83.20%)	0.000184318	1.996748198 Hartree
29	RY(5)C1 s(41.50%)p0.49(20.21%)d0.92(38.29%)	0.000128314	1.917242234 Hartree
30	RY(6)C1 s(0.16%)p99.99(54.59%)d99.99(45.25%)	0.000068251	1.426368713 Hartree
31	RY(7)C1 s(65.17%)p0.11(6.93%)d0.43(27.91%)	0.000000020	3.219652037 Hartree
32	RY(8)C1 s(0.00%)p1.00(1.65%)d59.58(98.35%)	0.000000032	2.031190288 Hartree
33	RY(9)C1 s(29.32%)p0.11(3.26%)d2.30(67.42%)	0.000000384	2.756635768 Hartree
34	RY(10)C1 s(4.59%)p0.02(0.10%)d20.78(95.31%)	0.000000055	2.276803402 Hartree
35	RY(1)C2 s(2.18%)p36.66(80.02%)d8.15(17.80%)	0.004760870	1.032101025 Hartree
36	RY(2)C2 s(0.00%)p1.00(79.36%)d0.26(20.64%)	0.003141806	1.067548312 Hartree
37	RY(3)C2 s(6.48%)p12.79(82.90%)d1.64(10.63%)	0.001695117	1.117994389 Hartree
38	RY(4)C2 s(0.00%)p1.00(8.78%)d10.39(91.22%)	0.000555978	2.302107091 Hartree
39	RY(5)C2 s(43.11%)p0.33(14.30%)d0.99(42.58%)	0.000347741	1.727487064 Hartree
40	RY(6)C2 s(43.72%)p0.15(6.62%)d1.14(49.66%)	0.000031071	3.051432472 Hartree
41	RY(7)C2 s(59.61%)p0.14(8.55%)d0.53(31.84%)	0.000002215	2.299868910 Hartree
42	RY(8)C2 s(42.45%)p0.13(5.36%)d1.23(52.19%)	0.000001133	2.652341567 Hartree
43	RY(9)C2 s(0.00%)p1.00(12.00%)d7.33(88.00%)	0.000000125	1.889634048 Hartree
44	RY(10)C2 s(2.42%)p1.03(2.49%)d39.25(95.08%)	0.000000082	2.258356156 Hartree
45	RY(1)S3 s(0.00%)p1.00(60.00%)d0.67(40.00%)	0.001638683	0.814702669 Hartree
46	RY(2)S3 s(2.55%)p22.88(58.26%)d15.39(39.19%)	0.001563186	0.822340402 Hartree
47	RY(3)S3 s(11.94%)p5.84(69.79%)d1.53(18.27%)	0.000045280	0.696643812 Hartree
48	RY(4)S3 s(14.12%)p0.48(6.80%)d5.60(79.07%)	0.000027748	1.279706933 Hartree
49	RY(5)S3 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000013051	1.108554342 Hartree
50	RY(6)S3 s(65.08%)p0.36(23.38%)d0.18(11.54%)	0.000006089	0.878721435 Hartree
51	RY(7)S3 s(88.61%)p0.00(0.14%)d0.13(11.25%)	0.000000016	3.713189812 Hartree
52	RY(8)S3 s(0.00%)p1.00(39.79%)d1.51(60.21%)	0.000000632	1.029847806 Hartree
53	RY(9)S3 s(7.96%)p4.42(35.19%)d7.15(56.85%)	0.000000898	1.058440972 Hartree
54	RY(10)S3 s(9.17%)p0.84(7.66%)d9.07(83.17%)	0.000000078	1.391543019 Hartree
55	RY(1)H4 s(100.00%)	0.003922639	0.837261941 Hartree
56	RY(1)H5 s(100.00%)	0.003922639	0.837261941 Hartree
57	RY(1)H6 s(100.00%)	0.003439653	0.815716801 Hartree
58	RY(1)H7 s(100.00%)	0.002906739	0.825159640 Hartree
59	RY(1)H8 s(100.00%)	0.002906739	0.825159640 Hartree

Display Range		- / 59
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	616	1.999994870	-10.003728193 Hartree
2	CR(1)C2	617	1.999994674	-10.002213794 Hartree
3	CR(1)S3	618	1.999999980	-87.873929180 Hartree
4	CR(2)S3	619	1.999994576	-8.316959868 Hartree
5	CR(3)S3	620	1.999993828	-5.584770448 Hartree
6	CR(4)S3	621	1.999991955	-5.589639686 Hartree
7	CR(5)S3	622	1.999997919	-5.582546022 Hartree
8	LP(1)S3	623	1.994829786	-0.267476578 Hartree
9	LP(2)S3	624	1.957530475	0.048117782 Hartree
10	LP(3)S3	625	1.942657202	0.048794637 Hartree
11	BD(1)C1-C2	626, 627	1.995973200	-0.326578161 Hartree
12	BD(1)C1-H6	628, 629	1.990811853	-0.295282434 Hartree
13	BD(1)C1-H7	630, 631	1.992305623	-0.286969239 Hartree
14	BD(1)C1-H8	632, 633	1.992305623	-0.286969239 Hartree
15	BD(1)C2-S3	634, 635	1.987344870	-0.245317604 Hartree
16	BD(1)C2-H4	636, 637	1.988511152	-0.267862687 Hartree
17	BD(1)C2-H5	638, 639	1.988511152	-0.267862687 Hartree
18	BD*(1)C1-C2		0.025063335	0.567833512 Hartree
19	BD*(1)C1-H6		0.018774313	0.587993639 Hartree
20	BD*(1)C1-H7		0.012103559	0.621148401 Hartree
21	BD*(1)C1-H8		0.012103559	0.621148401 Hartree
22	BD*(1)C2-S3		0.007482889	0.411756133 Hartree
23	BD*(1)C2-H4		0.029017708	0.628352598 Hartree
24	BD*(1)C2-H5		0.029017708	0.628352598 Hartree
25	RY(1)C1	640	0.002560188	0.966356840 Hartree
26	RY(2)C1	641	0.001025414	1.075349105 Hartree
27	RY(3)C1	642	0.000791008	1.452920095 Hartree
28	RY(4)C1	643	0.000184318	1.996748198 Hartree
29	RY(5)C1	644	0.000128314	1.917242234 Hartree
30	RY(6)C1	645	0.000068251	1.426368713 Hartree
31	RY(7)C1	646	0.000000020	3.219652037 Hartree
32	RY(8)C1	647	0.000000032	2.031190288 Hartree
33	RY(9)C1	648	0.000000384	2.756635768 Hartree
34	RY(10)C1	649	0.000000055	2.276803402 Hartree
35	RY(1)C2	650	0.004760870	1.032101025 Hartree
36	RY(2)C2	651	0.003141806	1.067548312 Hartree
37	RY(3)C2	652	0.001695117	1.117994389 Hartree
38	RY(4)C2	653	0.000555978	2.302107091 Hartree
39	RY(5)C2	654	0.000347741	1.727487064 Hartree
40	RY(6)C2	655	0.000031071	3.051432472 Hartree
41	RY(7)C2	656	0.000002215	2.299868910 Hartree
42	RY(8)C2	657	0.000001133	2.652341567 Hartree
43	RY(9)C2	658	0.000000125	1.889634048 Hartree
44	RY(10)C2	659	0.000000082	2.258356156 Hartree
45	RY(1)S3	660	0.001638683	0.814702669 Hartree
46	RY(2)S3	661	0.001563186	0.822340402 Hartree
47	RY(3)S3	662	0.000045280	0.696643812 Hartree
48	RY(4)S3	663	0.000027748	1.279706933 Hartree
49	RY(5)S3	664	0.000013051	1.108554342 Hartree
50	RY(6)S3	665	0.000006089	0.878721435 Hartree
51	RY(7)S3	666	0.000000016	3.713189812 Hartree
52	RY(8)S3	667	0.000000632	1.029847806 Hartree
53	RY(9)S3	668	0.000000898	1.058440972 Hartree
54	RY(10)S3	669	0.000000078	1.391543019 Hartree
55	RY(1)H4	670	0.003922639	0.837261941 Hartree
56	RY(1)H5	671	0.003922639	0.837261941 Hartree
57	RY(1)H6	672	0.003439653	0.815716801 Hartree
58	RY(1)H7	673	0.002906739	0.825159640 Hartree
59	RY(1)H8	674	0.002906739	0.825159640 Hartree

IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934